[(1Z)-1-octadecoxybuta-1,3-dienyl] acetate

C24H44O3 — CID 141066572

IUPAC[(1Z)-1-octadecoxybuta-1,3-dienyl] acetate
SMILESC=C/C=C(/OCCCCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C24H44O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(21-5-2)27-23(3)25/h5,21H,2,4,6-20,22H2,1,3H3/b24-21-
InChIKeyUMFPPPOELMJWCR-FLFQWRMESA-N
MW380.61 g/mol
LogP7.86
Rot. Bonds20

About [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate

[(1Z)-1-octadecoxybuta-1,3-dienyl] acetate (PubChem CID 141066572) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-octadecoxybuta-1,3-dienyl] acetate
PubChem CID141066572
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Name[(1Z)-1-octadecoxybuta-1,3-dienyl] acetate
SMILESC=C/C=C(/OCCCCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C24H44O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(21-5-2)27-23(3)25/h5,21H,2,4,6-20,22H2,1,3H3/b24-21-
InChIKeyUMFPPPOELMJWCR-FLFQWRMESA-N
XLogP7.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

butyl (2Z)-2-acetyloxypenta-2,4-dienoate
CID 142643743
ethene;nonyl acetate
CID 170451195
4,4-diheptoxybut-3-en-2-one
CID 14204953
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
pentyl (2E)-2-ethenylpenta-2,4-dienoate
CID 144992758
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate?
The IUPAC name of [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate (CID 141066572) is [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate.
What is the SMILES notation for [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate?
The canonical SMILES for [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate is C=C/C=C(/OCCCCCCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate?
The InChIKey is UMFPPPOELMJWCR-FLFQWRMESA-N. The full InChI is InChI=1S/C24H44O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(21-5-2)27-23(3)25/h5,21H,2,4,6-20,22H2,1,3H3/b24-21-.
What are the key properties of [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate?
[(1Z)-1-octadecoxybuta-1,3-dienyl] acetate has a molecular weight of 380.61 g/mol, XLogP of 7.86, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-octadecoxybuta-1,3-dienyl] acetate is sourced from PubChem (CID 141066572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).